2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole

• ChemBase ID: 144918
• Molecular Formular: C10H14N4
• Molecular Mass: 190.24496
• Monoisotopic Mass: 190.12184647
• SMILES: Cc1c(nc([nH]1)c1[nH]c(c(n1)C)C)C
• Canonical SMILES: Cc1[nH]c(nc1C)c1[nH]c(c(n1)C)C
• InChI: InChI=1S/C10H14N4/c1-5-6(2)12-9(11-5)10-13-7(3)8(4)14-10/h1-4H3,(H,11,12)(H,13,14)
• InChIKey: YDDBHCXOIBPIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole
• IUPAC Traditional name: 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-3H-imidazole
• Synonyms: 2,2′-Bis(4,5-dimethylimidazole); 2,2′-双(4,5-二甲基咪唑)

Database IDs

• CAS Number: 69286-06-2
• EC Number: 273-955-6
• MDL Number: MFCD00005202
• PubChem SID: 162239130; 24891767
• PubChem CID: 96790

CALCULATED PROPERTIES

• Acid pKa: 12.687581
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46322396
• LogD (pH = 7.4): 0.79401386
• Log P: 0.8004839
• Molar Refractivity: 76.517 cm^3
• Polarizability: 20.605652 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C10H14N4

DETAILS

Sigma Aldrich - B43205

Other Notes
Contains 4,5-dimethyl-2,2′-biimidazole
Packaging
1 g in glass bottle